Identify a molecule by structure

Question

I have a drawing of a molecule, I want to know its name. Is there a software, or website that can help me identify the chemical? Im not a chemist, its been a decade since I had chemistry in college, and I cannot simply guess the name of the chemical.

The model goes like this: C4H9-Benzine-N=CH-Benzine-CH=N-Benzine-C4H9

(also if there is a simpler form of this molecule, Im not sure how to simply it) I'm hoping It is a known chemical and that I can get details about it.

@Joh If you have a drawing of the structure in question, may you add this drawing? This could facilitate to provide you a rapid and unambiguous answer. Should you do not have access to a sketcher to draw the structure again, you may consider uploading a photo (for example by a mobile), reasonably in dimension and resolution, too. — Buttonwood, Apr 13 '17 at 13:35

score 4 · Answer 1 · answered Apr 13 '17 at 19:19

4

Joh,

Please let me know if you referred to this compound:

Also, if this is your compound, please find the name.

answered Apr 13 '17 at 19:19

Che Mistry

759
4
10

Hey Che Mistry. In the compound shown above, a prefix 'styryl' is used. Is that valid according to IUPAC? Im sure that some terms are allowed be IUPAC like benzene and pyridine, but not sure about stryrene. – Pritt says Reinstate Monica Apr 16 '17 at 12:29
Thanks Pritt for pointing out
Oh, I missed that I too am not very much sure I actually generated the name with some software...

In that case, it could have been 'phenylethenyl' instead of styryl
– Che Mistry Apr 17 '17 at 02:45

score 3 · Answer 2 · answered Apr 13 '17 at 05:16

ChemExper has a free-to-use structure search, which would usually give you a name and access to safety information from the supplier. Caveat: this will necessarily only work for commercially available and indexed chemicals.

If you have access to university resources or similar, you may be able to use SciFinder or Beilstein.

score 3 · Answer 3 · answered Apr 13 '17 at 09:07

There are two altogether different aspects to this question.

First, you may want to look for your structure in the databases which contain known molecules. This aspect is covered (partially) by TAR86.

Second, you may want to know the name of a molecule of which you have a drawing, and which may or may not be known, or even exist in nature. In this case you may resort to some automatic naming engine, which are built into many popular molecular drawing programs, and also available online. What's the point of knowing a name (but not the properties) of some strange molecule is another question. If you intend to use it to search for the molecule in some database, then look again: maybe the said database comes with an interface for search by structure, and you don't need the name in the first place.

Pritt says Reinstate Monica · Answer 4 · 2017-04-19T13:02:23.100

3

I would suggest visiting www.organic-chemistry.org/chemicals/structuresearch.htm

It's a pretty good website, I must say. Simply stretch and draw carbon bonds, replace atoms of carbon with other heteroatoms, or even add double and triple bonds. It usually gives you the name of the compound as well as sources to buy it upon clicking the Exact Search button.

Happy structure searching!

edited Apr 19 '17 at 13:02

answered Apr 13 '17 at 10:35

Pritt says Reinstate Monica

8,708
5
43
93

Identify a molecule by structure

4 Answers4

Linked